N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C18H16ClN5O3S — CID 56557435

IUPACN-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cn1)C1CCCN(c2nc3ccc([N+](=O)[O-])cc3s2)C1
InChIInChI=1S/C18H16ClN5O3S/c19-12-3-6-16(20-9-12)22-17(25)11-2-1-7-23(10-11)18-21-14-5-4-13(24(26)27)8-15(14)28-18/h3-6,8-9,11H,1-2,7,10H2,(H,20,22,25)
InChIKeyWSVOMMKNXDFZPZ-UHFFFAOYSA-N
MW417.88 g/mol
LogP4.11
Rot. Bonds4

About N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 56557435) has the molecular formula C18H16ClN5O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
PubChem CID56557435
Molecular FormulaC18H16ClN5O3S
Molecular Weight417.88 g/mol
Exact Mass417.07
IUPAC NameN-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cn1)C1CCCN(c2nc3ccc([N+](=O)[O-])cc3s2)C1
InChIInChI=1S/C18H16ClN5O3S/c19-12-3-6-16(20-9-12)22-17(25)11-2-1-7-23(10-11)18-21-14-5-4-13(24(26)27)8-15(14)28-18/h3-6,8-9,11H,1-2,7,10H2,(H,20,22,25)
InChIKeyWSVOMMKNXDFZPZ-UHFFFAOYSA-N
XLogP4.11
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 56557435) is N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is O=C(Nc1ccc(Cl)cn1)C1CCCN(c2nc3ccc([N+](=O)[O-])cc3s2)C1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is WSVOMMKNXDFZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S/c19-12-3-6-16(20-9-12)22-17(25)11-2-1-7-23(10-11)18-21-14-5-4-13(24(26)27)8-15(14)28-18/h3-6,8-9,11H,1-2,7,10H2,(H,20,22,25).
What are the key properties of N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 417.88 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 56557435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).